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MMsINC code: MMs03361660

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

O(CC(O)=O)c1ccccc1\C=N/NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C17H14N4O4/c22-16(23)9-25-15-4-2-1-3-12(15)8-20-21-17(24)11-5-6-13-14(7-11)19-10-18-13/h1-8,10H,9H2,(H,18,19)(H,21,24)(H,22,23)/b20-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.062 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -4.00407	SlogP: 1.7902	Reactive groups: 0

Topological Properties
Globularity: 0.0441952	Sterimol/B1: 2.14738	Sterimol/B2: 3.03831	Sterimol/B3: 4.55965
Sterimol/B4: 6.62176	Sterimol/L: 18.9481

Surface and Volume Properties
Accessible surface: 579.134	Positive charged surface: 356.974	Negative charged surface: 222.161	Volume: 299.25
Hydrophobic surface: 340.039	Hydrophilic surface: 239.095

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03361661
PUBCHEM-ZINC05729397